(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one

C18H27NO — CID 129091506

IUPAC(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one
SMILESC=CCCCC/C=C/C(=C)/C(CC)=C(\N=C\C)C(C)=O
InChIInChI=1S/C18H27NO/c1-6-9-10-11-12-13-14-15(4)17(7-2)18(16(5)20)19-8-3/h6,8,13-14H,1,4,7,9-12H2,2-3,5H3/b14-13+,18-17-,19-8+
InChIKeySGVXDLGUSSNUHL-MQQHQWIESA-N
MW273.42 g/mol
LogP5.19
Rot. Bonds10

About (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one

(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one (PubChem CID 129091506) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one.

Molecular Properties

Compound Name(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one
PubChem CID129091506
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one
SMILESC=CCCCC/C=C/C(=C)/C(CC)=C(\N=C\C)C(C)=O
InChIInChI=1S/C18H27NO/c1-6-9-10-11-12-13-14-15(4)17(7-2)18(16(5)20)19-8-3/h6,8,13-14H,1,4,7,9-12H2,2-3,5H3/b14-13+,18-17-,19-8+
InChIKeySGVXDLGUSSNUHL-MQQHQWIESA-N
XLogP5.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one?
The IUPAC name of (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one (CID 129091506) is (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one.
What is the SMILES notation for (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one?
The canonical SMILES for (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one is C=CCCCC/C=C/C(=C)/C(CC)=C(\N=C\C)C(C)=O.
What is the InChIKey of (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one?
The InChIKey is SGVXDLGUSSNUHL-MQQHQWIESA-N. The full InChI is InChI=1S/C18H27NO/c1-6-9-10-11-12-13-14-15(4)17(7-2)18(16(5)20)19-8-3/h6,8,13-14H,1,4,7,9-12H2,2-3,5H3/b14-13+,18-17-,19-8+.
What are the key properties of (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one?
(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one has a molecular weight of 273.42 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one is sourced from PubChem (CID 129091506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).